2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone

C15H10N2O3S2 — CID 837895

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O3S2/c18-13(10-4-3-5-11(8-10)17(19)20)9-21-15-16-12-6-1-2-7-14(12)22-15/h1-8H,9H2
InChIKeyHRAYTQQELHYCIO-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.18
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone (PubChem CID 837895) has the molecular formula C15H10N2O3S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone
PubChem CID837895
Molecular FormulaC15H10N2O3S2
Molecular Weight330.39 g/mol
Exact Mass330.01
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O3S2/c18-13(10-4-3-5-11(8-10)17(19)20)9-21-15-16-12-6-1-2-7-14(12)22-15/h1-8H,9H2
InChIKeyHRAYTQQELHYCIO-UHFFFAOYSA-N
XLogP4.18
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone (CID 837895) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone is O=C(CSc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone?
The InChIKey is HRAYTQQELHYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S2/c18-13(10-4-3-5-11(8-10)17(19)20)9-21-15-16-12-6-1-2-7-14(12)22-15/h1-8H,9H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone has a molecular weight of 330.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 837895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).